 | | | | | Abstract: We have developed several simulation techniques that allow us to reveal and predict physical properties of nano-materials based on quantum mechanics. Quantum theoretical simulations based on the high-accuracy density functional theory (DFT) have been performed for more than 5000-atom system with several new techniques, including a density-matrix-based method, a real-space finite-difference method, and a fragment molecular orbital method, and have revealed new characteristics of nano-materials. The high-accuracy DFT technique has been combined with a quantum-mechanical empirical tight-binding method and with a molecular mechanics approach, and hereby constitutes a hybrid simulator. The simulator is applied to important phenomena of silicon oxidation. |
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